N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-4-(trifluoromethoxy)-1H-indole-2-carboxamide

C29H28F3N5O4 — CID 163373590

IUPACN-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-4-(trifluoromethoxy)-1H-indole-2-carboxamide
SMILESCC(C)C[C@@H](C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12)N(C)C(=O)c1cc2c(OC(F)(F)F)cccc2[nH]1
InChIInChI=1S/C29H28F3N5O4/c1-16(2)11-23(36(3)25(38)22-12-18-20(34-22)9-6-10-24(18)41-29(30,31)32)26(39)37-15-28(13-17(37)14-33)19-7-4-5-8-21(19)35-27(28)40/h4-10,12,16-17,23,34H,11,13,15H2,1-3H3,(H,35,40)/t17-,23-,28-/m0/s1
InChIKeyTWSZSPWOJYZQCA-IYRXFJASSA-N
MW567.57 g/mol
LogP4.57
Rot. Bonds6

About N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-4-(trifluoromethoxy)-1H-indole-2-carboxamide

N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-4-(trifluoromethoxy)-1H-indole-2-carboxamide (PubChem CID 163373590) has the molecular formula C29H28F3N5O4 and a molecular weight of 567.57 g/mol. Its IUPAC name is N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-4-(trifluoromethoxy)-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-4-(trifluoromethoxy)-1H-indole-2-carboxamide
PubChem CID163373590
Molecular FormulaC29H28F3N5O4
Molecular Weight567.57 g/mol
Exact Mass567.21
IUPAC NameN-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-4-(trifluoromethoxy)-1H-indole-2-carboxamide
SMILESCC(C)C[C@@H](C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12)N(C)C(=O)c1cc2c(OC(F)(F)F)cccc2[nH]1
InChIInChI=1S/C29H28F3N5O4/c1-16(2)11-23(36(3)25(38)22-12-18-20(34-22)9-6-10-24(18)41-29(30,31)32)26(39)37-15-28(13-17(37)14-33)19-7-4-5-8-21(19)35-27(28)40/h4-10,12,16-17,23,34H,11,13,15H2,1-3H3,(H,35,40)/t17-,23-,28-/m0/s1
InChIKeyTWSZSPWOJYZQCA-IYRXFJASSA-N
XLogP4.57
TPSA118.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.57
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-4-(trifluoromethoxy)-1H-indole-2-carboxamide?
The IUPAC name of N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-4-(trifluoromethoxy)-1H-indole-2-carboxamide (CID 163373590) is N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-4-(trifluoromethoxy)-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-4-(trifluoromethoxy)-1H-indole-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-4-(trifluoromethoxy)-1H-indole-2-carboxamide is CC(C)C[C@@H](C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12)N(C)C(=O)c1cc2c(OC(F)(F)F)cccc2[nH]1.
What is the InChIKey of N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-4-(trifluoromethoxy)-1H-indole-2-carboxamide?
The InChIKey is TWSZSPWOJYZQCA-IYRXFJASSA-N. The full InChI is InChI=1S/C29H28F3N5O4/c1-16(2)11-23(36(3)25(38)22-12-18-20(34-22)9-6-10-24(18)41-29(30,31)32)26(39)37-15-28(13-17(37)14-33)19-7-4-5-8-21(19)35-27(28)40/h4-10,12,16-17,23,34H,11,13,15H2,1-3H3,(H,35,40)/t17-,23-,28-/m0/s1.
What are the key properties of N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-4-(trifluoromethoxy)-1H-indole-2-carboxamide?
N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-4-(trifluoromethoxy)-1H-indole-2-carboxamide has a molecular weight of 567.57 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-4-(trifluoromethoxy)-1H-indole-2-carboxamide is sourced from PubChem (CID 163373590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).